Information card for entry 2223206

Structure parameters

• Chemical name: 4-[(4-Fluorobenzylidene)amino]-3-[1-(4-isobutylphenyl)ethyl]-1<i>H</i>- 1,2,4-triazole-5(4<i>H</i>)-thione
• Formula: C21 H23 F N4 S
• Calculated formula: C21 H23 F N4 S
• SMILES: S=C1N(/N=C/c2ccc(F)cc2)C(=NN1)C(c1ccc(cc1)CC(C)C)C
• Title of publication: 4-[(4-Fluorobenzylidene)amino]-3-[1-(4-isobutylphenyl)ethyl]-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
• Authors of publication: Fun, Hoong-Kun; Loh, Wan-Sin; Vinayaka, A. C.; Kalluraya, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2079 - o2080
• a: 5.7883 ± 0.0001 Å
• b: 9.9001 ± 0.0001 Å
• c: 18.4972 ± 0.0003 Å
• α: 98.132 ± 0.001°
• β: 97.087 ± 0.001°
• γ: 105.997 ± 0.001°
• Cell volume: 993.9 ± 0.03 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes